Data
| Metrics | True Negative | False Positive | False Negative | True Positive | Accuracy | ROC_AUC | F1_Score | EF_1% |
|---|---|---|---|---|---|---|---|---|
| Value | 18 | 2 | 7 | 14 | 0.78 | 0.85 | 0.76 | |
| Hyper-parameter | n_estimators | learning_rate | subsample | max_depth | gamma | min_child_weight | colsample_bytree | More |
| Value | 127 | 0.05 | 1 | 6 | 0 | 1 | 1 | |
| Feature_importance | Score(Hea… | Polar_Com… | Hydrophob… | Orientati… | Number_of… | Affinity_… | Buried_Pr… | ... |
| Value | 0.161 | 0.156 | 0.152 | 0.145 | 0.143 | 0.127 | 0.117 | ... |
| n_estimators | learning_rate | subsample | max_depth | gamma | min_child_weight | colsample_bytree | colsample_bylevel | colsample_bynode | reg_alpha | reg_lambda |
|---|---|---|---|---|---|---|---|---|---|---|
| 127 | 0.05 | 1 | 6 | 0 | 1 | 1 | 1 | 1 | 0 | 1 |
| Score(Heavy_Ligand_Atoms) | Polar_Component_Term | Hydrophobic_Complementarity_Term | Orientation_Score | Number_of_Protein-Ligand_Hydrophobic_Contacts | Affinity_Score | Buried_Protein_Hydrophobic_Term |
|---|---|---|---|---|---|---|
| 0.161 | 0.156 | 0.152 | 0.145 | 0.143 | 0.127 | 0.117 |
Figures
